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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Conformational Stability of Lactonitrile-Water Complexes: An ab Initio Study
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Conformational Stability of Lactonitrile-Water Complexes: An ab Initio Study

机译：乳腈-水配合物的构象稳定性：从头算研究

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摘要

The conformational stabilities of three possible hydrogen bonded complexes of lactonitrile rotamers (A, B, and C) and water have been studied using high-level ab initio calculations. After full geometry optimizations at the second-order Mller-Plesset level of theory (MP2), the bimolecular complexes A-OH···OH_2, B-OH···OH_2, and C-OH···OH_2 are found to be true energy minima. It is found that rotamers A and B form strongly bonded hydrated complexes with their binding energies calculated between ca. 8.0-9.0 kcal mol-1, after correcting for BSSE. This is ～2.0 kcal mol~(-1) higher than the calculated binding energy for the complex C-OH···OH_2. The geometrical parameters and vibrational spectra of the three complexes are determined and compared with their corresponding isolated moieties. In the three species investigated here there exist a good correlation between the red shift of the OH vibrational stretching mode involved in the hydrogen bonds and the binding energies of the complexes.
机译：乳腈旋转异构体（A，B和C）和水的三种可能的氢键复合物和水的构象稳定性已使用高级从头算算方法进行了研究。在理论的二阶Mller-Plesset水平（MP2）进行完全几何优化后，发现双分子配合物A-OH···OH_2，B-OH···OH_2和C-OH···OH_2真正的能量极小值。已经发现，旋转异构体A和B形成强键合的水合复合物，其结合能在约1-10之间计算。校正BSSE后，为8.0-9.0 kcal mol-1。比络合物C-OH···OH_2的计算结合能高〜2.0 kcal mol〜（-1）。确定了三种配合物的几何参数和振动光谱，并将其与相应的孤立部分进行了比较。在这里研究的三个物种中，氢键中所涉及的OH振动拉伸模式的红移与配合物的结合能之间存在良好的相关性。

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